MMsINC Database Search


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MMsINC code: MMs01157406

Type: Neutral
Formula: C₁₉H₂₅N₅O

SMILES:

O=C(Nc1ccc(cc1C)C)N1Cc2c(nc(nc2N(C)C)C)CC1

InChI:

InChI=1/C19H25N5O/c1-12-6-7-16(13(2)10-12)22-19(25)24-9-8-17-15(11-24)18(23(4)5)21-14(3)20-17/h6-7,10H,8-9,11H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3792 kcal/mol

Physical Properties
Molecular Weight: 339.443 g/mol	logS: -3.1951	SlogP: 3.32443	Reactive groups: 0

Topological Properties
Globularity: 0.0579301	Sterimol/B1: 2.68554	Sterimol/B2: 3.77758	Sterimol/B3: 4.69331
Sterimol/B4: 6.21882	Sterimol/L: 17.3835

Surface and Volume Properties
Accessible surface: 631.366	Positive charged surface: 471.442	Negative charged surface: 159.924	Volume: 342.625
Hydrophobic surface: 576.162	Hydrophilic surface: 55.204

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.